Reliability of calculated (1)H and (13)C NMR chemical shifts for various classes of organic compounds obtained with gauge-invariant atomic orbital (GIAO) approach has been studied at the PBE/3ζ level (as implemented in PRIRODA code) using linear regression analysis with experimental data. Empirical
✦ LIBER ✦
On accuracy of the 13C NMR chemical shift GIAO calculations of fullerene C60 derivatives at PBE/3ζ approach
✍ Scribed by Arthur R. Tulyabaev; Leonard M. Khalilov
- Book ID
- 116379954
- Publisher
- Elsevier
- Year
- 2011
- Tongue
- English
- Weight
- 880 KB
- Volume
- 976
- Category
- Article
- ISSN
- 2210-271X
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